(2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid

C56H98N6O13 — CID 159747739

About (2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid

(2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid (PubChem CID 159747739) has the molecular formula C56H98N6O13 and a molecular weight of 1063.43 g/mol. Its IUPAC name is (2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
• PubChem CID: 159747739
• Molecular Formula: C56H98N6O13
• Molecular Weight: 1063.43 g/mol
• Exact Mass: 1062.72
• IUPAC Name: (2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CCC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)=O)C(=O)O
• InChI: InChI=1S/C56H98N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-52(67)62-49(55(70)71)28-27-47(64)24-22-32-72-34-36-74-42-54(69)60-31-33-73-35-37-75-41-53(68)59-30-21-20-23-45(44(2)63)26-29-51(66)56(3,4)39-50(65)48(57)38-46-40-58-43-61-46/h40,43,45,48-49H,5-39,41-42,57H2,1-4H3,(H,58,61)(H,59,68)(H,60,69)(H,62,67)(H,70,71)/t45?,48-,49-/m0/s1
• InChIKey: QCYXHPDNCWRBNJ-SODAIPRLSA-N
• XLogP: 7.25
• TPSA: 284.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 53
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1063.43
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid?

The IUPAC name of (2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid (CID 159747739) is (2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid.

What is the SMILES notation for (2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid?

The canonical SMILES for (2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CCC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)=O)C(=O)O.

What is the InChIKey of (2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid?

The InChIKey is QCYXHPDNCWRBNJ-SODAIPRLSA-N. The full InChI is InChI=1S/C56H98N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-52(67)62-49(55(70)71)28-27-47(64)24-22-32-72-34-36-74-42-54(69)60-31-33-73-35-37-75-41-53(68)59-30-21-20-23-45(44(2)63)26-29-51(66)56(3,4)39-50(65)48(57)38-46-40-58-43-61-46/h40,43,45,48-49H,5-39,41-42,57H2,1-4H3,(H,58,61)(H,59,68)(H,60,69)(H,62,67)(H,70,71)/t45?,48-,49-/m0/s1.

What are the key properties of (2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid?

(2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid has a molecular weight of 1063.43 g/mol, XLogP of 7.25, 53 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid is sourced from PubChem (CID 159747739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).